N-(3-Fluorophenethyl)-1-phenethyl-4-(N-phenylbenzamido)-piperidine-4-carboxamide

ID: ALA4783765

Chembl Id: CHEMBL4783765

PubChem CID: 162665683

Max Phase: Preclinical

Molecular Formula: C35H36FN3O2

Molecular Weight: 549.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C35H36FN3O2/c36-31-16-10-13-29(27-31)19-23-37-34(41)35(21-25-38(26-22-35)24-20-28-11-4-1-5-12-28)39(32-17-8-3-9-18-32)33(40)30-14-6-2-7-15-30/h1-18,27H,19-26H2,(H,37,41)

Standard InChI Key:  MRXWCRUMXXSNGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783765

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 549.69

Molecular Weight (Monoisotopic): 549.2792

AlogP: 5.91

#Rotatable Bonds: 10

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 6.25

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -0.94

References

1. Faouzi A,Uprety R,Gomes I,Massaly N,Keresztes AI,Le Rouzic V,Gupta A,Zhang T,Yoon HJ,Ansonoff M,Allaoa A,Pan YX,Pintar J,Morón JA,Streicher JM,Devi LA,Majumdar S.  (2020)  Synthesis and Pharmacology of a Novel μ-δ Opioid Receptor Heteromer-Selective Agonist Based on the Carfentanyl Template.,  63  (22): [PMID:33170687] [10.1021/acs.jmedchem.0c00901]

Source

Source(1):

• Scientific Literature